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MMsINC code: MMs03431510

Type: Neutral
Formula: C₂₀H₂₈O₄

SMILES:

OC1=C(C)C(=O)C2=C(C1=O)C(CCC2C(C\C=C\C(O)(C)C)C)C

InChI:

InChI=1/C20H28O4/c1-11(7-6-10-20(4,5)24)14-9-8-12(2)15-16(14)17(21)13(3)18(22)19(15)23/h6,10-12,14,22,24H,7-9H2,1-5H3/b10-6+/t11-,12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7635 kcal/mol

Physical Properties
Molecular Weight: 332.44 g/mol	logS: -4.64034	SlogP: 3.6662	Reactive groups: 1

Topological Properties
Globularity: 0.0721803	Sterimol/B1: 2.82257	Sterimol/B2: 3.41606	Sterimol/B3: 3.73166
Sterimol/B4: 8.27363	Sterimol/L: 15.9759

Surface and Volume Properties
Accessible surface: 581.981	Positive charged surface: 396.118	Negative charged surface: 185.863	Volume: 339.75
Hydrophobic surface: 386.212	Hydrophilic surface: 195.769

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03431511
PUBCHEM-ZINC05890667